4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

C41H37N3O7 — CID 5149786

About 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 5149786) has the molecular formula C41H37N3O7 and a molecular weight of 683.76 g/mol. Its IUPAC name is 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
• PubChem CID: 5149786
• Molecular Formula: C41H37N3O7
• Molecular Weight: 683.76 g/mol
• Exact Mass: 683.26
• IUPAC Name: 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(CCCC(=O)O)C(=O)C54)C(c4ccc(O)c5ccccc45)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C41H37N3O7/c1-23-13-15-25(16-14-23)42-44-38(49)32-22-31-29(17-18-30-35(31)39(50)43(37(30)48)21-7-12-34(46)47)36(41(32,40(44)51)24-8-3-2-4-9-24)28-19-20-33(45)27-11-6-5-10-26(27)28/h2-6,8-11,13-17,19-20,30-32,35-36,42,45H,7,12,18,21-22H2,1H3,(H,46,47)
• InChIKey: BOUIKUYMNJEXJZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.76
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 5149786) is 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(CCCC(=O)O)C(=O)C54)C(c4ccc(O)c5ccccc45)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The InChIKey is BOUIKUYMNJEXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O7/c1-23-13-15-25(16-14-23)42-44-38(49)32-22-31-29(17-18-30-35(31)39(50)43(37(30)48)21-7-12-34(46)47)36(41(32,40(44)51)24-8-3-2-4-9-24)28-19-20-33(45)27-11-6-5-10-26(27)28/h2-6,8-11,13-17,19-20,30-32,35-36,42,45H,7,12,18,21-22H2,1H3,(H,46,47).

What are the key properties of 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 683.76 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 5149786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).